4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(3-phenylpropyl)piperazine-1-carboxamide

C22H26N4OS2 — CID 121081301

IUPAC4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(3-phenylpropyl)piperazine-1-carboxamide
SMILESCSc1cccc2sc(N3CCN(C(=O)NCCCc4ccccc4)CC3)nc12
InChIInChI=1S/C22H26N4OS2/c1-28-18-10-5-11-19-20(18)24-22(29-19)26-15-13-25(14-16-26)21(27)23-12-6-9-17-7-3-2-4-8-17/h2-5,7-8,10-11H,6,9,12-16H2,1H3,(H,23,27)
InChIKeyNEYAYOHUHJWCEG-UHFFFAOYSA-N
MW426.61 g/mol
LogP4.48
Rot. Bonds6

About 4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(3-phenylpropyl)piperazine-1-carboxamide

4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(3-phenylpropyl)piperazine-1-carboxamide (PubChem CID 121081301) has the molecular formula C22H26N4OS2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(3-phenylpropyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(3-phenylpropyl)piperazine-1-carboxamide
PubChem CID121081301
Molecular FormulaC22H26N4OS2
Molecular Weight426.61 g/mol
Exact Mass426.15
IUPAC Name4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(3-phenylpropyl)piperazine-1-carboxamide
SMILESCSc1cccc2sc(N3CCN(C(=O)NCCCc4ccccc4)CC3)nc12
InChIInChI=1S/C22H26N4OS2/c1-28-18-10-5-11-19-20(18)24-22(29-19)26-15-13-25(14-16-26)21(27)23-12-6-9-17-7-3-2-4-8-17/h2-5,7-8,10-11H,6,9,12-16H2,1H3,(H,23,27)
InChIKeyNEYAYOHUHJWCEG-UHFFFAOYSA-N
XLogP4.48
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(3-phenylpropyl)piperazine-1-carboxamide?
The IUPAC name of 4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(3-phenylpropyl)piperazine-1-carboxamide (CID 121081301) is 4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(3-phenylpropyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(3-phenylpropyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(3-phenylpropyl)piperazine-1-carboxamide is CSc1cccc2sc(N3CCN(C(=O)NCCCc4ccccc4)CC3)nc12.
What is the InChIKey of 4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(3-phenylpropyl)piperazine-1-carboxamide?
The InChIKey is NEYAYOHUHJWCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS2/c1-28-18-10-5-11-19-20(18)24-22(29-19)26-15-13-25(14-16-26)21(27)23-12-6-9-17-7-3-2-4-8-17/h2-5,7-8,10-11H,6,9,12-16H2,1H3,(H,23,27).
What are the key properties of 4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(3-phenylpropyl)piperazine-1-carboxamide?
4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(3-phenylpropyl)piperazine-1-carboxamide has a molecular weight of 426.61 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(3-phenylpropyl)piperazine-1-carboxamide is sourced from PubChem (CID 121081301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).